methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C14H12F3N3O3S2 — CID 25348851

IUPACmethyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CSc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C14H12F3N3O3S2/c1-23-12(22)4-9-6-25-13(19-9)20-10(21)7-24-11-3-2-8(5-18-11)14(15,16)17/h2-3,5-6H,4,7H2,1H3,(H,19,20,21)
InChIKeyHMYFOCLOBOFNKD-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.00
Rot. Bonds6

About methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 25348851) has the molecular formula C14H12F3N3O3S2 and a molecular weight of 391.40 g/mol. Its IUPAC name is methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID25348851
Molecular FormulaC14H12F3N3O3S2
Molecular Weight391.40 g/mol
Exact Mass391.03
IUPAC Namemethyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CSc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C14H12F3N3O3S2/c1-23-12(22)4-9-6-25-13(19-9)20-10(21)7-24-11-3-2-8(5-18-11)14(15,16)17/h2-3,5-6H,4,7H2,1H3,(H,19,20,21)
InChIKeyHMYFOCLOBOFNKD-UHFFFAOYSA-N
XLogP3.00
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 8837204
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55447041
methyl 2-[2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 39042022
methyl 2-[2-[(2-benzylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 35163203
N-methyl-2-[4-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]acetamide
CID 134004407
methyl 2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetate
CID 115601152
N-(4-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 2824729
methyl 2-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 47070400
N-(6-hydroxy-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 143516408
N-(4-ethylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 31888958
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55490002
methyl 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 43623058

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 25348851) is methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)CSc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HMYFOCLOBOFNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S2/c1-23-12(22)4-9-6-25-13(19-9)20-10(21)7-24-11-3-2-8(5-18-11)14(15,16)17/h2-3,5-6H,4,7H2,1H3,(H,19,20,21).
What are the key properties of methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 391.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25348851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).